Correlation of<sup>1</sup>J<inf>CH</inf>spin-spin coupling constants and their solvent sensitivities
Shahkhatuni AA., Sahakyan AB., Shahkhatuni AG., Mamyan SS., Panosyan HA.
The solvent induced changes of one-bond spin-spin coupling constants (SSCC) of several substituted methanes are investigated in solvents with different polarities. The correlation between solute SSCC and solvent dielectric constant is used to estimate the solvent effect-free ('pure') values of SSCCs by linear extrapolation to zero in reaction field coordinates. The obtained 'pure' SSCCs are close to the values, measured by gas phase NMR spectroscopy or predicted by quantum chemical calculations for isolated molecules. The slopes of SSCC dependencies, interpreted as solvent sensitivities of each molecule, are linearly correlated with the 'pure' values of SSCC. © 2012 Elsevier B.V. All rights reserved.